Structure Database (LMSD)
Systematic Name
KDNα2-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601GF03
Formula
Exact Mass
Calculate m/z
1678.939323
Sum Composition
Status
Computationally Generated
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
ABXSRFJFXMUBCN-HAVUNFPFSA-N
InChi (Click to copy)
InChI=1S/C79H142N2O35/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(91)81-46(47(88)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-105-74-64(100)62(98)67(52(41-85)110-74)111-76-65(101)70(59(95)50(39-83)107-76)114-73-55(80-45(4)87)69(113-75-63(99)61(97)56(92)44(3)106-75)68(53(42-86)109-73)112-77-66(102)72(60(96)51(40-84)108-77)116-79(78(103)104)37-48(89)57(93)71(115-79)58(94)49(90)38-82/h33,35,44,46-53,55-77,82-86,88-90,92-102H,5-32,34,36-43H2,1-4H3,(H,80,87)(H,81,91)(H,103,104)/b35-33+/t44-,46+,47-,48+,49-,50-,51-,52-,53-,55-,56-,57-,58-,59+,60+,61-,62-,63+,64-,65-,66-,67-,68-,69-,70+,71-,72+,73+,74-,75-,76+,77+,79+/m1/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
116
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1620.19
Topological Polar Surface Area
603.05
Hydrogen Bond Donors
22
Hydrogen Bond Acceptors
35
logP
9.61
Molar Refractivity
427.05
Admin
Created at
-
Updated at
26th Jul 2021